General Characteristics
| NatID | 1326 |
| Common Name | NatID_1326 |
| Molecular Formula | C28H38O10 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 534.246 g/mol |
| Other names | 885052-02-8 |
Representations
| Smiles | C[C@@]1(O)C(=O)O[C@H]2[C@H]3O[C@@]4(O)C[C@H]5[C@@H](C[C@@H](O)[C@@]6(O)CC=CC(=O)[C@]56C)[C@@H]5CC[C@@](O)([C@@H]3CO[C@]21C)[C@]54C |
| Inchi | InChI=1S/C28H38O10/c1-22-15-11-28(35)23(2)14(13(15)10-18(30)27(22,34)8-5-6-17(22)29)7-9-26(23,33)16-12-36-25(4)20(19(16)38-28)37-21(31)24(25,3)32/h5-6,13-16,18-20,30,32-35H,7-12H2,1-4H3/t13-,14-,15-,16+,18+,19-,20-,22-,23-,24+,25+,26+,27-,28-/m0/s1 |
| Inchi Key | XEAAJBKYSLGTCI-OQYGMWPDSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.03 |
| TPSA | 162.98 |
| HBD | 5 |
| HBA | 10 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9653 | Jaborosa rotacea | No | Very High | Nicotra, V. E., Ramacciotti, N. S., Gil, R. R., Oberti, J. C., Feresin, G. E., Guerrero, C. A., Baggio, R. F., Garland, M. T., & Burton, G. (2006). Phytotoxic Withanolides from Jaborosa rotacea. Journal of Natural Products, 69(5), 783–789. https://doi.org/10.1021/np0600090 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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